Novel Hückel stabilised azole ring-based lithium salts studied by ab initio Gaussian-3 theory
文献信息
Patrik Johansson, Henrik Nilsson, Per Jacobsson, Michel Armand
Gaussian-3 theory calculations have been performed for a new family of lithium salts with heterocyclic anions–Li+[N5C2n]− (0 ≤ n ≤ 5). Eight different anions and the most stable 1∶1 lithium ion pairs have been studied for each anion. The lithium ion affinity of the anions decreases with the gradual CN-substitution and is thus lowest for the [N5C10]− anion. The stability vs. oxidation, inferred from the HOMO values, is large for all anions. In addition, the volume and aromaticity of the anions have been evaluated.
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










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